Artificial neural networks (NNs) and machine learning (ML) algorithms are poorly understood from a theoretical perspective, which makes it difficult to fully realize their potential and overcome their weaknesses. For instance, ML algorithms train NN weights by moving them along a low-dimensional subspace of their allowed values, but this implicitly low-dimensional learning structure is not properly exploited to improve training because its nature is not well understood. Moreover, trained NNs are easily confused by pervasive adversarial attacks whose theoretical underpinnings are still unclear. This thesis aims to improve our theoretical understanding of NNs and ML, with a particular focus on adversarial attacks and implicitly low-dimensional learning. For this purpose, we use mathematical tools from statistical mechanics to study different types of NNs and ways in which they can fit the data. In particular, we study two classes of models that fit the data with various degrees of learning and memorization: dense associative memory (DAM) and restricted Boltzmann machines (RBM). In the process, we investigate connections between different versions of these models that are useful to make analytical investigations more efficient.
Machine-learning surrogates of physical systems face a paradox: explainable models facing the challenge of expressivity to capture complex nonlinear flows, whereas expressive deep surrogates match high-fidelity simulations only through massive parameterisations that turn the lear…
Simulation-based inference (SBI) with machine learning is an increasingly important tool for solving inverse problems in science and engineering, including parameter inference and the inversion of detector effects. We provide an overview of the Bayesian and frequentist statistica…
Double Machine Learning (DML) is a popular approach for treatment effect estimation in various settings, which allows a wide range of flexible machine learning methods to be used for nuisance parameter estimation while preserving valid inference. In practice, however, applied res…
We introduce implicit machine learning force fields (I-MLFFs), which replace explicit stacks of neural network layers with self-consistent fixed-point equations. In molecular simulations, this formulation enables intermediate representations to be reused across successive timeste…
Previous work has shown that the simple dataflow primitives of the Lustre language allow the natural, semantically unambiguous, and compact representation of machine learning (ML) applications, including models featuring complex conditional execution and recurrent state. The Lust…
Scaling semiconductor quantum dot arrays toward fault-tolerant quantum computing requires efficient tuneup of spin qubits, a process that depends on the analysis of charge stability maps (CSMs) and remains largely manual. While machine learning has been widely applied to CSM anal…